(4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 138850
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC1=N[C@H]([C@@H](O1)c1ccccc1)COC
• Canonical SMILES: COC[C@@H]1N=C(O[C@H]1c1ccccc1)C
• InChI: InChI=1S/C12H15NO2/c1-9-13-11(8-14-2)12(15-9)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: AKFIXTAIQHJWAU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
• Synonyms: (4S,5S)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline; (4S,5S)-(-)-4,5-Dihydro-4-methoxymethyl-2-methyl-5-phenyloxazole; (4S,5S)-4-甲氧甲基-2-甲基-5-苯基-2-噁唑啉; (4S,5S)-(-)-4-甲氧基甲基-2-甲基-5-苯基-2-唑啉

Database IDs

• CAS Number: 52075-14-6
• EC Number: 257-641-6
• MDL Number: MFCD00078100
• Beilstein Number: 1214742
• PubChem SID: 24851282; 162233101
• PubChem CID: 671208

CALCULATED PROPERTIES

• Acid pKa: 17.098446
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.750866
• LogD (pH = 7.4): 1.7513202
• Log P: 1.7513261
• Molar Refractivity: 57.663 cm^3
• Polarizability: 22.752441 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-82 °C/0.05 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)
• Optical Rotation: [α]22/D -113.2°, c = 10.5 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15NO2

DETAILS

Sigma Aldrich - 187658

Packaging
1 g in glass bottle